1-(2-methylpropyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 374539
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C24H29N3O5/c1-16(2)10-26-11-18(31-14-17-6-3-4-9-25-17)12-27(13-22(26)29)24(30)19-15-32-21-8-5-7-20(28)23(19)21/h3-4,6,9,15-16,18H,5,7-8,10-14H2,1-2H3
• InChIKey: GRKHOISGYFYPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.037984
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2675526
• LogD (pH = 7.4): 1.275588
• Log P: 1.2756915
• 摩尔折射率: 117.866 cm^3
• 极化性: 45.05862 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.27
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5